[Wien] Dipan error in NN.DEF instead of dipan.def

Dear Prof. Blaha, I came across the following when someone else used "dipan dipan.def" instead of "x dipan". You might want to change the definition file error messages for dipan on lines 87-88 in SRC_dipan/dipan.f of WIEN2k 14.2 to something like: 8000 WRITE(*,*) ' ERROR IN OPENING:',fname

Re: [Wien] disorder structure calculation

היי אני יכול מחר אחר הצהריים (אחרי בערך 13) או כל יום אחר השבוע. יהודה On Sun, Nov 1, 2015 at 2:28 PM, delamora wrote: > You can enlarge the cell with "supercell" and then you will have more > atoms of the same kind so you can replace half for the other atom. > > The problem is that it will be

Re: [Wien] disorder structure calculation

You can enlarge the cell with "supercell" and then you will have more atoms of the same kind so you can replace half for the other atom. The problem is that it will be replaced in an ordered way De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de wasim ra

Re: [Wien] disorder structure calculation

You can enlarge the cell with "supercell" and then you will have more atoms o De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de wasim raja Mondal Enviado: domingo, 1 de noviembre de 2015 03:51 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] d

[Wien] disorder structure calculation

Dear users and experts, I am dealing with structure where two atoms can occupy at same position because of disorder. Atomic position in the unite cell is given below: Se Se 0.00 0.3582 0.241 Sb1 Sb0.00 0.1183 0.259 T11 Tl 0.00 0.1183 0.259 Do you have any suggestion how can I

Re: [Wien] Bulk vs supercell Plasma frequency

Dear Professor Blah Thank you for your quick response. Yes I found that completely converged (with the best k-mesh) leads to the same results on changing k-meshes for optical properties. Na is better in k-mesh selection than that of Al. Actually I am expanding structure in z-direction. In my opi